A Novel CuII/8-Aminoquinoline Isomer Complex [Cu(H2O)2(C9H8N2)2]Cl2: Solvothermal Synthesis, Molecular Structure, Hirshfeld Surface Analysis, and Computational Study - CRM2 - Laboratoire de Cristallographie, Résonance Magnétique et Modélisations Accéder directement au contenu
Article Dans Une Revue Chemistry Africa Année : 2022

A Novel CuII/8-Aminoquinoline Isomer Complex [Cu(H2O)2(C9H8N2)2]Cl2: Solvothermal Synthesis, Molecular Structure, Hirshfeld Surface Analysis, and Computational Study

Résumé

A new isomer [Cu(H2O)2(C9H8N2)2]Cl2 complex (1), has been synthesized by solvothermal method. The single-crystal X-ray study, Hirshfeld surface analysis and computational calculation were discussed. The hydrogen bonding network within the complex enables the formation of a 3D network supported by the aromatic stacking interactions of quinoline rings in face-to-face and edge-to-face fashions. The analysis of Hirshfeld surfaces facilitates a comprehension of intermolecular interactions in the structure. The reactivity descriptors for (1) such as EHOMO and ELUMO energies, density of state (DOS), ionization potential (IP), electron affinity (EA), Mulliken electronegativity (χ) and the absolute hardness (η) were calculated by the PBE functional method with the DNP basis set. The possible sites for nucleophilic and electrophilic attacks on (1) were analyzed through Fukui functions.
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hal-03859232 , version 1 (18-11-2022)

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Zouaoui Setifi, Hela Ferjani, Youssef Ben Smida, Christian Jelsch, Fatima Setifi, et al.. A Novel CuII/8-Aminoquinoline Isomer Complex [Cu(H2O)2(C9H8N2)2]Cl2: Solvothermal Synthesis, Molecular Structure, Hirshfeld Surface Analysis, and Computational Study. Chemistry Africa, 2022, ⟨10.1007/s42250-022-00523-0⟩. ⟨hal-03859232⟩
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